Pb2Se6

MatHub2d-1663-Pb2Se6

Basic properties

Property Value
Space group (4, 'P2_1')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.71
Free energy (eV) -29.368
Free energy / atom (eV) -3.671

Lattice Parameters (basic)

a, b, c (Å): 5.945 4.724 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 5.928 4.736 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Pb2Se6
Property Value
Band gap 0.71 eV
E-fermi -2.628 eV
Vacuum level 2.358 eV
VBM -2.885 eV
CBM -2.177 eV
Work function 4.987 eV
Direct gap No

Density of States (DOS)

Pb2Se6



Electronic band structure with SOC (PBE+SOC)

Pb2Se6
Property Value
Band gap 0.62 eV
E-fermi -2.557 eV
VBM -2.862 eV
CBM -2.241 eV
Free energy (eV) -30.368
Free energy / atom (eV) -3.796

Vacuum potential

Pb2Se6
Property Value
Band gap 0.71 eV
E-fermi -2.628 eV
Vacuum level 2.358 eV
VBM -2.885 eV
CBM -2.177 eV
Work function 4.987 eV

Elastic constant

Cij (N/m) xx yy xy
xx 18.753 3.731 -0.000
yy 3.731 8.620 0.000
xy -0.000 0.000 1.950
Phonon mode at Γ point (THz)
-0.012
-0.005
-0.003
0.573
0.856
0.938
1.369
1.478
1.827
1.954
2.208
2.328
2.773
2.821
3.393
3.554
3.743
3.752
4.108
4.592
6.075
6.297
8.079
8.123

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1772